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Compound Detail

CHEMBL5436490

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CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2cnccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436490
Phase Preclinical
Structure Type MOL
InChI Key BXSSZZGFILGXBC-SFHVURJKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
1.97
ALogP
7
HBA
2
HBD
107.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N5O4
MW 427.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 5.54 5.54 2900.0 1
Leishmania braziliensis
CHEMBL612878
 IC50 5.03 5.03 9400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 2900.0 nM 5.54 Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/... 37156183
Leishmania braziliensis IC50 = 9400.0 nM 5.03 Antileishmanial activity against promastigote stage of Leishmania braziliensis M... 37156183

Literature References

PubMed DOI Target Context # Activities
37156183 10.1016/j.ejmech.2023.115445 ADMET 2
37156183 10.1016/j.ejmech.2023.115445 Leishmania infantum 1
37156183 10.1016/j.ejmech.2023.115445 Leishmania braziliensis 1
37156183 10.1016/j.ejmech.2023.115445 THP-1 1

Data from ChEMBL 36 via Core Engine